NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
556925 4b1q 18897 cing 4-filtered-FRED Wattos check stereo assignment distance


data_4b1q


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        25
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      4.0
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  32.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   9.890
    _Stereo_assign_list.Total_e_high_states  32.236
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  4 LEU QD 17 no    0.0   0.0 0.000 0.001 0.001  6 0 no  0.082  0  0 
       1  5 VAL QG  4 no  100.0   0.0 0.000 0.466 0.466 14 4 yes 1.005  1 12 
       1  6 PRO QB 24 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1  6 PRO QD  2 no  100.0  56.9 1.377 2.421 1.044 18 4 yes 1.458  8 19 
       1  6 PRO QG 14 no  100.0  75.6 1.552 2.054 0.502  8 0 no  0.984  0 13 
       1  7 SER QB  5 no  100.0  97.9 0.217 0.222 0.005 13 2 no  0.243  0  0 
       1  8 GLN QB 15 no  100.0 100.0 0.920 0.920 0.000  7 2 no  0.031  0  0 
       1  8 GLN QE 25 no  100.0   0.0 0.000 0.000 0.000  2 2 no  0.000  0  0 
       1  8 GLN QG 21 no  100.0   0.0 0.000 0.000 0.000  4 2 no  0.000  0  0 
       1  9 ILE QG 13 no  100.0   0.0 0.000 0.002 0.002  8 0 no  0.057  0  0 
       1 12 CYS QB  1 no  100.0  55.8 5.089 9.123 4.034 19 1 yes 2.964 18 20 
       1 13 CYS QB 12 no  100.0   0.0 0.000 0.069 0.069  8 0 yes 1.139  1  1 
       1 14 GLY QA 18 no  100.0  99.3 1.848 1.861 0.012  5 0 no  0.288  0  0 
       1 15 TYR QB  6 no  100.0  99.9 5.492 5.497 0.005 13 3 no  0.104  0  0 
       1 16 ASN QB  8 yes  75.0  24.1 0.504 2.092 1.587 12 2 yes 1.435 14 25 
       1 16 ASN QD  9 no  100.0   0.0 0.000 0.713 0.713 10 4 yes 1.814  5 10 
       1 18 GLY QA 11 no  100.0  70.1 2.544 3.628 1.084  8 0 yes 1.638 10 19 
       1 20 MET QB 20 no  100.0   0.0 0.000 0.042 0.042  4 0 no  0.537  0  1 
       1 20 MET QG 16 no  100.0   0.0 0.000 0.316 0.316  6 0 yes 1.685  2  6 
       1 21 CYS QB 23 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1 24 CYS QB 10 no  100.0   0.0 0.000 0.001 0.001  8 0 no  0.157  0  0 
       1 25 MET QB 19 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.041  0  0 
       1 25 MET QG  7 no   95.0   0.0 0.000 0.004 0.004 12 0 no  0.197  0  0 
       1 26 CYS QB  3 no  100.0  99.9 2.802 2.804 0.002 14 0 no  0.180  0  0 
       1 30 CYS QB 22 no  100.0   0.0 0.000 0.001 0.001  2 0 no  0.085  0  0 
    stop_

save_



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